Molecule card · MolClass #14451

3188381

3188381: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14451
InChIKey: SPFXHHIBSSTWAP-HNENSFHCSA-N
Canonical SMILES: COP(=O)(N=C2CC(=CC(C1CC1)N2(C))c3ccc(CO)cc3)OC
Standard InChI: InChI=1S/C18H25N2O4P/c1-20-17(15-8-9-15)10-16(14-6-4-13(12-21)5-7-14)11-18(20)19-25(22,23-2)24-3/h4-7,10,15,17,21H,8-9,11-12H2,1-3H3/b19-18-
Stored Murcko scaffold: c1ccc(cc1)C2=CC(N[CH]C2)C3CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.123; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3188381